7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one

C25H24O6 — CID 14237658

IUPAC7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
SMILESCC(C)=CCc1c(O)ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)c1O
InChIInChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)8-7-14(22(15)27)17-12-30-20-11-19-16(9-10-25(3,4)31-19)23(28)21(20)24(17)29/h5,7-12,26-28H,6H2,1-4H3
InChIKeyBUYJDESZDWGXRM-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.27
Rot. Bonds3

About 7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one

7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one (PubChem CID 14237658) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is 7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
PubChem CID14237658
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
SMILESCC(C)=CCc1c(O)ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)c1O
InChIInChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)8-7-14(22(15)27)17-12-30-20-11-19-16(9-10-25(3,4)31-19)23(28)21(20)24(17)29/h5,7-12,26-28H,6H2,1-4H3
InChIKeyBUYJDESZDWGXRM-UHFFFAOYSA-N
XLogP5.27
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 163094428
5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one
CID 5459223
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
CID 15082180
5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 45113120
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162975802
10,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 162891523
5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one
CID 14237664
(3S)-3,5-dihydroxy-7-(7-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 162897017
2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one
CID 164979266
(11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one
CID 154496033
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181

Frequently Asked Questions

What is the IUPAC name of 7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one?
The IUPAC name of 7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one (CID 14237658) is 7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one.
What is the SMILES notation for 7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one?
The canonical SMILES for 7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one is CC(C)=CCc1c(O)ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)c1O.
What is the InChIKey of 7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one?
The InChIKey is BUYJDESZDWGXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)8-7-14(22(15)27)17-12-30-20-11-19-16(9-10-25(3,4)31-19)23(28)21(20)24(17)29/h5,7-12,26-28H,6H2,1-4H3.
What are the key properties of 7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one?
7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one has a molecular weight of 420.46 g/mol, XLogP of 5.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 14237658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).